Publication detail

Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension

ČERNÝ, M. ŠANDERA, P. POKLUDA, J.

Original Title

Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension

Type

conference paper

Language

English

Original Abstract

Ab initio calculations of ideal strength of cubic crystals under three-axial tension are performed using the LMTO-ASA method. Two exchange-correlation term approximations (LDA, GGA) were applied. Computed values are compared with those obtained previously by means of semi-empirical approach. Values of equilibrium lattice parameter obtained in the framework of ab-initio method are well comparable with experimental data whereas a less satisfactory agreement was achieved in case of bulk moduli and cohesive energy.

Keywords

Ideal strength, ab initio calculations, LMTO-ASA.

Authors

ČERNÝ, M.; ŠANDERA, P.; POKLUDA, J.

RIV year

2001

Released

27. 6. 2001

Publisher

Vutium

Location

Brno

ISBN

80-214-1892-3

Book

Materials Structure & Micromechanics of Fracture (MSMF-3)

Pages from

140

Pages to

145

Pages count

6

BibTex

@inproceedings{BUT2819,
  author="Miroslav {Černý} and Pavel {Šandera} and Jaroslav {Pokluda}",
  title="Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension",
  booktitle="Materials Structure & Micromechanics of Fracture (MSMF-3)",
  year="2001",
  pages="6",
  publisher="Vutium",
  address="Brno",
  isbn="80-214-1892-3"
}